Design, computational, synthesis, characterization, antimicrobial, MTT and molecular docking assessment of bipyrimidine derivatives possessing indole moiety

  • Mohammad ArshadEmail author
Original Paper


An adequate enhancement in the development of resistance by microbial pathogens against the available chemotherapeutic agents prompted us to find out some new chemotherapeutic agents with significant therapeutic effect as antimicrobials. The present study reported the designing of 6-(1H-indol-3-yl)-4,5′-bipyrimidine-2-amine (2) and its Schiff’s bases (3–12), and the computational studies were performed to assess properties (drug likeness and physicochemical). The computationally bioactive compounds (1–12) were then followed for synthesis, characterization, antimicrobial therapeutic effect and percent viability of cells. The antimicrobial therapeutic effect was obtained by disk diffusion method, in terms of zone of inhibition and minimum inhibitory concentration against the gram-positive and gram-negative bacteria [S. aureus (ATCC-25923), S. epidermidis (ATCC-29887)], [E. coli (ATCC-25922), P. mirabilis (ATCC-25933)]. The antimicrobial screening findings reveled that all the compounds (1–12) possessed very good activity and strongly recommended the computational results. The antibiotic ciprofloxacin and the solvent DMSO were used as positive and negative control in the study. The percent viability of the cells was observed using HepG2 cells by MTT assay and noticed that the percent viability of the cells was found in the range 93–97% at lowest concentration 3.125 µM while 73–77% at the highest 100 µM. All the compounds (1–12) and ciprofloxacin were then applied for molecular docking assessment to estimate the H-bonding with the residues of GlcN-6-P-synthase, and the findings revealed that significant H-bonding was observed with the binding affinity in the range of − 8.4 to 6.7 kcal/mol and − 7.6 to 6.0 kcal/mol, respectively.

Graphic abstract


Synthesis of indole-bipyrimidine Computational Biological and molecular docking 



Dr. Mohammad Arshad is highly thankful to the Dr. Feras Al-Marshad, The Dean College of Medicine, Al-Dawadmi, Shaqra University Kingdom of Saudi Arabia, for his kind support to accomplish this study.

Compliance with ethical standards

Conflict of interest

The authors have no conflict of interest.


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Copyright information

© Iranian Chemical Society 2020

Authors and Affiliations

  1. 1.Department of Basic Sciences, College of MedicineShaqra UniversityAl-DawadmiKingdom of Saudi Arabia

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